[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol

C12H11BN2O4 — CID 122178901

IUPAC[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol
SMILESOCc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H11BN2O4/c16-6-9-4-15-12(5-14-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-5,16-17H,6-7H2
InChIKeyWQYLIHHLJUNVNQ-UHFFFAOYSA-N
MW258.04 g/mol
LogP-0.02
Rot. Bonds3

About [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol

[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol (PubChem CID 122178901) has the molecular formula C12H11BN2O4 and a molecular weight of 258.04 g/mol. Its IUPAC name is [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol
PubChem CID122178901
Molecular FormulaC12H11BN2O4
Molecular Weight258.04 g/mol
Exact Mass258.08
IUPAC Name[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol
SMILESOCc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H11BN2O4/c16-6-9-4-15-12(5-14-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-5,16-17H,6-7H2
InChIKeyWQYLIHHLJUNVNQ-UHFFFAOYSA-N
XLogP-0.02
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol?
The IUPAC name of [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol (CID 122178901) is [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol.
What is the SMILES notation for [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol?
The canonical SMILES for [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol is OCc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol?
The InChIKey is WQYLIHHLJUNVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O4/c16-6-9-4-15-12(5-14-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-5,16-17H,6-7H2.
What are the key properties of [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol?
[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol has a molecular weight of 258.04 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol is sourced from PubChem (CID 122178901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).